cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate

C32H50O8 — CID 159265415

IUPACcyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=C(O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H38O4.C8H12O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyKXAOUKMOJCJUHZ-UHFFFAOYSA-N
MW562.74 g/mol
LogP7.68
Rot. Bonds18

About cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate

cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate (PubChem CID 159265415) has the molecular formula C32H50O8 and a molecular weight of 562.74 g/mol. Its IUPAC name is cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namecyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate
PubChem CID159265415
Molecular FormulaC32H50O8
Molecular Weight562.74 g/mol
Exact Mass562.35
IUPAC Namecyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=C(O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H38O4.C8H12O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyKXAOUKMOJCJUHZ-UHFFFAOYSA-N
XLogP7.68
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
CID 174739456
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate?
The IUPAC name of cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate (CID 159265415) is cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate.
What is the SMILES notation for cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate?
The canonical SMILES for cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.O=C(O)C1CCCCC1C(=O)O.
What is the InChIKey of cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate?
The InChIKey is KXAOUKMOJCJUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C8H12O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;5-6H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate?
cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate has a molecular weight of 562.74 g/mol, XLogP of 7.68, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 159265415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).